(2E)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 372461
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: N1(C(=O)/C=C/c2ccncc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C23H27ClN4O/c24-20-3-1-4-21(17-20)26-13-15-27(16-14-26)22-5-2-12-28(18-22)23(29)7-6-19-8-10-25-11-9-19/h1,3-4,6-11,17,22H,2,5,12-16,18H2/b7-6+
• InChIKey: BBXYBEHOABOWPP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0782704
• LogD (pH = 7.4): 2.910331
• Log P: 3.3853168
• Molar Refractivity: 119.1023 cm^3
• Polarizability: 45.232494 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.55
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4